1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid

C16H19N3O3 — CID 77085622

IUPAC1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H19N3O3/c1-16(15(21)22)7-4-8-19(10-16)14(20)9-13-17-11-5-2-3-6-12(11)18-13/h2-3,5-6H,4,7-10H2,1H3,(H,17,18)(H,21,22)
InChIKeyGIJQXFPFDOBGST-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.82
Rot. Bonds3

About 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 77085622) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID77085622
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)Cc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C16H19N3O3/c1-16(15(21)22)7-4-8-19(10-16)14(20)9-13-17-11-5-2-3-6-12(11)18-13/h2-3,5-6H,4,7-10H2,1H3,(H,17,18)(H,21,22)
InChIKeyGIJQXFPFDOBGST-UHFFFAOYSA-N
XLogP1.82
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-yl)-1-[(4S)-4-methylazepan-1-yl]ethanone
CID 126432563
2-(1H-benzimidazol-2-yl)-1-[(4R)-4-(dimethylamino)azepan-1-yl]ethanone
CID 126439280
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
2-(1H-benzimidazol-2-yl)-1-[3-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 121499720
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67434741
3-methyl-1-(2-phenylmethoxyacetyl)piperidine-3-carboxylic acid
CID 63133590
2-(1H-benzimidazol-2-ylmethoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164695031
1-(1H-benzimidazole-2-carbonyl)-3-ethylpiperidine-3-carboxylic acid
CID 118766556
3-methyl-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 55165297
3-methyl-1-[(6-methyl-1H-benzimidazol-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004654
2-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylethanimine
CID 63641014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid (CID 77085622) is 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)Cc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is GIJQXFPFDOBGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(15(21)22)7-4-8-19(10-16)14(20)9-13-17-11-5-2-3-6-12(11)18-13/h2-3,5-6H,4,7-10H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)acetyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 77085622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).